3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C19H32FIN4 — CID 111285214

IUPAC3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N(C)Cc2cccc(F)c2)C1.I
InChIInChI=1S/C19H31FN4.HI/c1-4-10-24-11-9-17(15-24)13-22-19(21-5-2)23(3)14-16-7-6-8-18(20)12-16;/h6-8,12,17H,4-5,9-11,13-15H2,1-3H3,(H,21,22);1H
InChIKeyKOBHRLBDMVYEPB-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.57
Rot. Bonds7

About 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111285214) has the molecular formula C19H32FIN4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111285214
Molecular FormulaC19H32FIN4
Molecular Weight462.40 g/mol
Exact Mass462.17
IUPAC Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\NCC)N(C)Cc2cccc(F)c2)C1.I
InChIInChI=1S/C19H31FN4.HI/c1-4-10-24-11-9-17(15-24)13-22-19(21-5-2)23(3)14-16-7-6-8-18(20)12-16;/h6-8,12,17H,4-5,9-11,13-15H2,1-3H3,(H,21,22);1H
InChIKeyKOBHRLBDMVYEPB-UHFFFAOYSA-N
XLogP3.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111285082
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111285083
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111273287
3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299608
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111285214) is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(C/N=C(\NCC)N(C)Cc2cccc(F)c2)C1.I.
What is the InChIKey of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KOBHRLBDMVYEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4.HI/c1-4-10-24-11-9-17(15-24)13-22-19(21-5-2)23(3)14-16-7-6-8-18(20)12-16;/h6-8,12,17H,4-5,9-11,13-15H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111285214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).